Geometry & MOs

Info

ID:

141918

PubChem CID:

52952198

Reduced:

BrNOC20H22 (1)

Stoich.:

ABCD20E22 (1)

Weight, g/mol:

502.329439

ΔHf, kcal/mol:

-8.22

Dipole, Da:

3.72

IP(EA), eV:

 -8.78(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2(CCN(CC2)CC3=CC=CC=C3)OC4=C1C=C(C=C4)Br

DOS

IR

Vibrations